PrNiGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-975655 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrNiGe2

MP-ID

mp-975655

Elements

Sites

Density

7.6122

g/cm³

Volume

150.47

Å³

Cell a

8.6362

Cell b

8.6362

Cell c

4.2044

α Angle

90.00

β Angle

90.00

γ Angle

28.67

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.57	8.3672	4.6	(1,1,0)
21.24	4.1836	1.0	(2,2,0)
23.68	3.7568	5.6	(1,1,1)
26.26	3.3942	4.8	(2,1,0)
30.13	2.9656	3.8	(2,2,1)
30.28	2.9514	21.2	(1,0,1)
32.09	2.7891	6.3	(3,3,0)
33.94	2.6410	100.0	(2,1,1)
34.01	2.6358	38.6	(3,2,0)
38.74	2.3242	31.7	(3,3,1)
40.39	2.2332	5.6	(3,2,1)
42.26	2.1386	30.8	(1,-1,0)
43.03	2.1022	29.3	(0,0,2)
48.62	1.8728	10.8	(4,4,1)
48.72	1.8692	2.9	(4,3,1)
49.01	1.8585	1.7	(2,0,1)
51.11	1.7872	1.6	(2,1,2)
52.78	1.7346	1.5	(3,1,1)
53.76	1.7052	13.3	(5,4,0)
54.03	1.6971	2.9	(4,2,0)
54.67	1.6788	2.8	(3,3,2)
55.95	1.6435	18.1	(3,2,2)
58.40	1.5802	3.7	(5,4,1)
58.66	1.5737	18.4	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.74054

eV/atom

Energy/atom

-5.69595

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0676

eV/atom

Volume/atom

18.81

Å³

c/a Ratio

0.4868

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

16.7958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3689

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.690

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaadmjju aaadsazm aaaekvpo aaaeuklp aaafbwef

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975655

Reference Citation

The crystal structure and related material properties of PrNiGe2 were obtained from the Materials Project database (MP-ID: mp-975655, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_PrNiGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63619950
_cell_length_b   8.63619950
_cell_length_c   4.20442689
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   28.67425432
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrNiGe2
_chemical_formula_sum   'Pr2 Ni2 Ge4'
_cell_volume   150.46618405
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Pr  Pr0  1  0.89175542  0.89175542  0.75000100  1.0
  Pr  Pr1  1  0.10824458  0.10824458  0.24999900  1.0
  Ni  Ni2  1  0.68279033  0.68279033  0.75000100  1.0
  Ni  Ni3  1  0.31720967  0.31720967  0.24999900  1.0
  Ge  Ge4  1  0.74985014  0.74985014  0.24999900  1.0
  Ge  Ge5  1  0.25015086  0.25015086  0.75000100  1.0
  Ge  Ge6  1  0.54337774  0.54337774  0.75000100  1.0
  Ge  Ge7  1  0.45662326  0.45662326  0.24999900  1.0

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